N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C15H24N4O5S2 — CID 40785400

IUPACN-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H24N4O5S2/c1-18(2)8-6-16-14(20)15(21)17-11-12-19(7-4-9-24-12)26(22,23)13-5-3-10-25-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,16,20)(H,17,21)/t12-/m0/s1
InChIKeyLKOCNWRRGGMCPX-LBPRGKRZSA-N
MW404.51 g/mol
LogP-0.72
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 40785400) has the molecular formula C15H24N4O5S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID40785400
Molecular FormulaC15H24N4O5S2
Molecular Weight404.51 g/mol
Exact Mass404.12
IUPAC NameN-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1
InChIInChI=1S/C15H24N4O5S2/c1-18(2)8-6-16-14(20)15(21)17-11-12-19(7-4-9-24-12)26(22,23)13-5-3-10-25-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,16,20)(H,17,21)/t12-/m0/s1
InChIKeyLKOCNWRRGGMCPX-LBPRGKRZSA-N
XLogP-0.72
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylbutyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7197142
N-(2-morpholin-4-ylethyl)-N'-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30469611
N-(3-morpholin-4-ylpropyl)-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 30484625
N'-(pyridin-4-ylmethyl)-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl)methyl]oxamide
CID 18561608
N'-(pyridin-4-ylmethyl)-N-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092850
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808147
N'-(pyridin-2-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41092845
N'-(1,3-benzodioxol-5-ylmethyl)-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42428057
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
N'-benzyl-N-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 12006054
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808165
N-[2-(2-methoxyphenyl)ethyl]-N'-[(3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl)methyl]oxamide
CID 18561481

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 40785400) is N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is CN(C)CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is LKOCNWRRGGMCPX-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O5S2/c1-18(2)8-6-16-14(20)15(21)17-11-12-19(7-4-9-24-12)26(22,23)13-5-3-10-25-13/h3,5,10,12H,4,6-9,11H2,1-2H3,(H,16,20)(H,17,21)/t12-/m0/s1.
What are the key properties of N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 404.51 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-N'-[[(2S)-3-thiophen-2-ylsulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 40785400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).